methyl 3-{[3-(1H-indol-3-yl)propanamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase编号: 405702
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCc2c[nH]c3c2cccc3)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C25H25N5O4/c1-34-25(33)19-11-17(12-20(13-19)29-24(32)16-30-10-4-9-28-30)14-27-23(31)8-7-18-15-26-22-6-3-2-5-21(18)22/h2-6,9-13,15,26H,7-8,14,16H2,1H3,(H,27,31)(H,29,32)
• InChIKey: YTBJVAUSKFAYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(1H-indol-3-yl)propanamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[3-(1H-indol-3-yl)propanamido]methyl}-5-[2-(pyrazol-1-yl)acetamido]benzoate
• 别名: methyl 3-({[3-(1H-indol-3-yl)propanoyl]amino}methyl)-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.841236
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6390412
• LogD (pH = 7.4): 2.6391506
• Log P: 2.6391535
• 摩尔折射率: 139.6752 cm^3
• 极化性: 49.3929 Å^3
• 极化表面积: 118.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.53
• LOG S: -6.31
• 极化表面积: 118.11 Å^2
• 可自由旋转的化学键: 9